6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid

C18H26N8O5 — CID 136652217

IUPAC6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCC1=NC(NC(=O)NCCCCC(NC(=O)Nc2nc(C)cc(=O)[nH]2)C(=O)O)=NCC1
InChIInChI=1S/C18H26N8O5/c1-10-6-8-19-15(21-10)25-17(30)20-7-4-3-5-12(14(28)29)23-18(31)26-16-22-11(2)9-13(27)24-16/h9,12H,3-8H2,1-2H3,(H,28,29)(H2,19,20,25,30)(H3,22,23,24,26,27,31)
InChIKeyRKMIKGBSWRWIMY-UHFFFAOYSA-N
MW434.46 g/mol
LogP0.34
Rot. Bonds8

About 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid

6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (PubChem CID 136652217) has the molecular formula C18H26N8O5 and a molecular weight of 434.46 g/mol. Its IUPAC name is 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
PubChem CID136652217
Molecular FormulaC18H26N8O5
Molecular Weight434.46 g/mol
Exact Mass434.20
IUPAC Name6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid
SMILESCC1=NC(NC(=O)NCCCCC(NC(=O)Nc2nc(C)cc(=O)[nH]2)C(=O)O)=NCC1
InChIInChI=1S/C18H26N8O5/c1-10-6-8-19-15(21-10)25-17(30)20-7-4-3-5-12(14(28)29)23-18(31)26-16-22-11(2)9-13(27)24-16/h9,12H,3-8H2,1-2H3,(H,28,29)(H2,19,20,25,30)(H3,22,23,24,26,27,31)
InChIKeyRKMIKGBSWRWIMY-UHFFFAOYSA-N
XLogP0.34
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 50.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The IUPAC name of 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid (CID 136652217) is 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is CC1=NC(NC(=O)NCCCCC(NC(=O)Nc2nc(C)cc(=O)[nH]2)C(=O)O)=NCC1.
What is the InChIKey of 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
The InChIKey is RKMIKGBSWRWIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N8O5/c1-10-6-8-19-15(21-10)25-17(30)20-7-4-3-5-12(14(28)29)23-18(31)26-16-22-11(2)9-13(27)24-16/h9,12H,3-8H2,1-2H3,(H,28,29)(H2,19,20,25,30)(H3,22,23,24,26,27,31).
What are the key properties of 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid?
6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid has a molecular weight of 434.46 g/mol, XLogP of 0.34, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methyl-4,5-dihydropyrimidin-2-yl)carbamoylamino]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexanoic acid is sourced from PubChem (CID 136652217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).